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NANOSIN-ZINC04257039

 MMsINC code: MMs02205139
Type: Neutral
Formula: C24H32N4O7
SMILES:   O1CCN(CCOCCOCCN(CC1)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C24H32N4O7/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32/h1-8H,9-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.541 g/mol  logS: -5.07934  SlogP: 3.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951737  Sterimol/B1: 3.1767  Sterimol/B2: 5.0579  Sterimol/B3: 6.11271
  Sterimol/B4: 6.46888  Sterimol/L: 21.0992 
 
 Surface and Volume Properties
  Accessible surface: 733.308  Positive charged surface: 439.612  Negative charged surface: 293.696  Volume: 453.25
  Hydrophobic surface: 530.032  Hydrophilic surface: 203.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02205140
NANOSIN-ZINC04257039